Changeset 5483


Ignore:
Timestamp:
Jan 29, 2023 5:03:24 PM (8 months ago)
Author:
toby
Message:

add NIST*LATTICE compare cells

Location:
trunk
Files:
4 edited

Legend:

Unmodified
Added
Removed

  • trunk/GSASIIctrlGUI.py

    r5482 r5483  
    89168916        wx.MessageBox(msg,caption='Using NIST*LATTICE',style=wx.ICON_INFORMATION)
    89178917
     8918def Load2Cells(G2frame,phase):
     8919    '''Accept two unit cells and use NIST*LATTICE to search for a relationship
     8920    that relates them.
     8921
     8922    The first unit cell is initialized as the currently selected phase and
     8923    the second unit cell is set to the first different phase from the tree.
     8924    The user can initialize the cell parameters to select a different phase
     8925    for either cell or can type in the values themselves.
     8926
     8927    :param wx.Frame G2frame: The main GSAS-II window
     8928    :param dict phase: the currently selected frame
     8929    '''
     8930    def setRatioMax(*arg,**kwarg):
     8931        '''Set the value for the max volume used in the search according
     8932        to the type of search selected.
     8933        '''
     8934        if nistInput[2] == 'I':
     8935            volRatW.Validator.xmax = 40
     8936            volMaxLbl.SetLabel(' (ratio, 1 to 40)')
     8937        else:
     8938            volRatW.Validator.xmax = 10
     8939            volMaxLbl.SetLabel(' (ratio, 1 to 10)')
     8940        volRatW.SetValue(min(volRatW.Validator.xmax,nistInput[3]))
     8941    def computeNISTlatCompare(event):
     8942        'run NIST*LATTICE after the compute button is pressed'
     8943        import nistlat
     8944        out = nistlat.CompareCell(cellLen[0], cellCntr[0],
     8945                                  cellLen[1], cellCntr[1],
     8946                    tolerance=3*[nistInput[0]]+3*[nistInput[1]],
     8947                    mode=nistInput[2], vrange=nistInput[3])
     8948        if len(out):
     8949            msg = str(len(out))+' Transformations were found. See console for matrices.'
     8950            G2MessageBox(G2frame,msg,'Transforms found')
     8951            print(len(out),'transform matrices found')
     8952            for i in out:
     8953                print(' ',i[5][0],'/',i[5][1],'/',i[5][2])
     8954        else:
     8955            G2MessageBox(G2frame,
     8956                'No transforms were found within supplied limits',
     8957                'No transforms found')
     8958    def setCellFromPhase(event):
     8959        '''respond to "set from phase" button. A phase is selected and
     8960        the unit cell info is loaded from that phase into the appropriate
     8961        cell widgets.
     8962        '''
     8963        cell = event.GetEventObject().cellNum
     8964        widgets = event.GetEventObject().widgets
     8965        phaseList = list(Phases.keys())
     8966        if len(Phases) == 0:
     8967            print('No phases in project')
     8968            return
     8969        elif len(Phases) == 1:
     8970            p = phaseList[0]
     8971        else:
     8972            dlg = G2SingleChoiceDialog(G2frame,'Select a phase from list',
     8973                                           'Select phase',phaseList)
     8974            dlg.CenterOnParent()
     8975            try:
     8976                if dlg.ShowModal() == wx.ID_OK:
     8977                    p = phaseList[dlg.GetSelection()]
     8978                else:
     8979                    return
     8980            finally:
     8981                dlg.Destroy()
     8982        ph2 = Phases[p]
     8983        cellLen[cell] = ph2['General']['Cell'][1:7]
     8984        cellCntr[cell] = ph2['General']['SGData']['SpGrp'].strip()[0]
     8985        for val,wid in zip(cellLen[cell],widgets[:6]):
     8986            wid.SetValue(val)
     8987        widgets[6].SetValue(cellCntr[cell])
     8988        dlg.Raise() # needed to bring modal dialog to front, at least on Mac
     8989       
     8990    # Load2Cells starts here 
     8991    msg = NISTlatUse(True)
     8992    nistInput=[0.2,1.,'I',8]
     8993    cellLen = [None,None]
     8994    cellCntr = [None,None]
     8995    cellLen[0] = phase['General']['Cell'][1:7]
     8996    cellCntr[0] = phase['General']['SGData']['SpGrp'].strip()[0]
     8997    Histograms,Phases = G2frame.GetUsedHistogramsAndPhasesfromTree()
     8998    cellLen[1] = 3*[1.]+3*[90.]
     8999    cellCntr[1] = 'P'
     9000    for p in Phases:
     9001        ph2 = Phases[p]
     9002        if ph2['ranId'] != phase['ranId']:
     9003            cellLen[1] = ph2['General']['Cell'][1:7]
     9004            cellCntr[1] = ph2['General']['SGData']['SpGrp'].strip()[0]
     9005            break
     9006
     9007    dlg = wx.Dialog(G2frame,style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER)
     9008    dlg.CenterOnParent()
     9009
     9010    sizer = wx.BoxSizer(wx.VERTICAL)
     9011    sizer.Add(wx.StaticText(dlg,label='NIST*LATTICE: Relate Two Unit Cells'),
     9012                  0,wx.ALIGN_CENTER_HORIZONTAL,0)
     9013    sizer.Add((-1,15))
     9014    sizer.Add(wx.StaticText(dlg,label=msg))
     9015    sizer.Add((-1,15))
     9016    tableSizer = wx.FlexGridSizer(0,9,0,0)
     9017    tableSizer.Add((-1,-1))
     9018    for l in u'abc\u03B1\u03B2\u03B3':
     9019        tableSizer.Add(wx.StaticText(dlg,label=l),
     9020                       0,WACV|wx.ALIGN_CENTER)
     9021    tableSizer.Add(wx.StaticText(dlg,label='Centering'),
     9022                       0,WACV|wx.ALIGN_LEFT)
     9023    tableSizer.Add((-1,-1))
     9024    for cell in range(2):
     9025        tableSizer.Add(wx.StaticText(dlg,label='Cell '+str(cell+1)),0,wx.ALIGN_CENTER|wx.RIGHT,5)
     9026        wlist = []
     9027        for i in range(6):
     9028            l = 3
     9029            if i < 3: l = 4
     9030            w = ValidatedTxtCtrl(dlg,cellLen[cell],i,nDig=(7,l),size=(60,-1))
     9031            wlist.append(w)
     9032            tableSizer.Add(w,0,wx.LEFT|wx.RIGHT,3)
     9033        w = EnumSelector(dlg,cellCntr,cell,['P','A','B','C','F','I','R'])
     9034        tableSizer.Add(w)
     9035        wlist.append(w)
     9036        btn = wx.Button(dlg, wx.ID_ANY, 'Load from phase')
     9037        btn.cellNum = cell
     9038        btn.widgets = wlist
     9039        btn.Bind(wx.EVT_BUTTON, setCellFromPhase)
     9040        tableSizer.Add(btn)
     9041    sizer.Add(tableSizer,0,wx.LEFT|wx.RIGHT,20)
     9042    tableSizer = wx.FlexGridSizer(0,3,0,0)
     9043    tableSizer.Add(wx.StaticText(dlg,label='Cell length tolerance: '),
     9044                       0,WACV|wx.ALIGN_LEFT)
     9045    w = ValidatedTxtCtrl(dlg,nistInput,0,nDig=(6,2))
     9046    tableSizer.Add(w)
     9047    tableSizer.Add(wx.StaticText(dlg,label=' (A) '))
     9048    tableSizer.Add(wx.StaticText(dlg,label='Cell angle tolerance: '),
     9049                       0,WACV|wx.ALIGN_LEFT)
     9050    w = ValidatedTxtCtrl(dlg,nistInput,1,nDig=(6,1))
     9051    tableSizer.Add(w)
     9052    tableSizer.Add(wx.StaticText(dlg,label=' (degrees) '))
     9053    tableSizer.Add(wx.StaticText(dlg,label='Cell volume range: '),
     9054            0,WACV|wx.ALIGN_LEFT)
     9055    volRatW = ValidatedTxtCtrl(dlg,nistInput,3,xmin=1,xmax=40)
     9056    tableSizer.Add(volRatW)
     9057    volMaxLbl = wx.StaticText(dlg,label=' (ratio, 1 to 40)')
     9058    tableSizer.Add(volMaxLbl)
     9059    sizer.Add(tableSizer,0,wx.EXPAND)
     9060    tableSizer = wx.FlexGridSizer(0,2,0,0)
     9061    tableSizer.Add(wx.StaticText(dlg,label='Search mode: '),
     9062                       0,WACV|wx.ALIGN_LEFT)
     9063    tableSizer.Add(EnumSelector(dlg,nistInput,2,
     9064                    ['Integral matrices', 'Fractional matrices'],
     9065                    ['I','F'],OnChange=setRatioMax))
     9066    sizer.Add(tableSizer,0,wx.EXPAND)
     9067    btnSizer = wx.BoxSizer(wx.HORIZONTAL)
     9068    btn = wx.Button(dlg, wx.ID_ANY,'Compute')
     9069    btn.Bind(wx.EVT_BUTTON, computeNISTlatCompare)
     9070    btnSizer.Add((-1,-1),1,wx.EXPAND)
     9071    btnSizer.Add(btn)
     9072    btnSizer.Add((-1,-1),1,wx.EXPAND)
     9073    sizer.Add(btnSizer,0,wx.EXPAND|wx.CENTER,0)
     9074
     9075    btnsizer = wx.StdDialogButtonSizer()
     9076    btn = wx.Button(dlg, wx.ID_CLOSE)
     9077    btn.SetDefault()
     9078    btn.Bind(wx.EVT_BUTTON, lambda x: dlg.EndModal(wx.ID_OK))
     9079    btnsizer.AddButton(btn)
     9080    btnsizer.Realize()
     9081    sizer.Add(btnsizer, 0, wx.EXPAND|wx.ALL, 5)
     9082    dlg.SetSizer(sizer)
     9083    sizer.Fit(dlg)
     9084   
     9085    if dlg.ShowModal() == wx.ID_OK:
     9086        dlg.Destroy()   
     9087    else:
     9088        dlg.Destroy()   
     9089        return
     9090       
    89189091if __name__ == '__main__':
    89199092    app = wx.App()

  • trunk/GSASIIdataGUI.py

    r5482 r5483  
    68206820        G2G.Define_wxId('wxID_FOURCALC', 'wxID_FOURSEARCH', 'wxID_FOURCLEAR','wxID_CHARGEFLIP','wxID_VALIDPROTEIN',
    68216821            'wxID_MULTIMCSA','wxID_SINGLEMCSA', 'wxID_4DCHARGEFLIP', 'wxID_TRANSFORMSTRUCTURE','wxID_USEBILBAOMAG',
    6822             'wxID_COMPARESTRUCTURE')
     6822            'wxID_COMPARESTRUCTURE','wxID_COMPARECELLS')
    68236823        self.DataGeneral = wx.MenuBar()
    68246824        self.PrefillDataMenu(self.DataGeneral)
    … …  
    68356835        self.GeneralCalc.Append(G2G.wxID_MULTIMCSA,'Multi MC/SA','Run Monte Carlo - Simulated Annealing on multiprocessors')
    68366836        self.GeneralCalc.Append(G2G.wxID_TRANSFORMSTRUCTURE,'Transform','Transform crystal structure')
    6837         self.GeneralCalc.Append(G2G.wxID_COMPARESTRUCTURE,'Compare','Compare polyhedra to ideal octahedra/tetrahedra')
     6837        self.GeneralCalc.Append(G2G.wxID_COMPARECELLS,'Compare Cells','Compare Unit Cells using NIST*LATTICE')
     6838        self.GeneralCalc.Append(G2G.wxID_COMPARESTRUCTURE,'Compare polyhedra','Compare polyhedra to ideal octahedra/tetrahedra')
    68386839        self.GeneralCalc.Enable(G2G.wxID_COMPARESTRUCTURE,False)   
    68396840        self.GeneralCalc.Append(G2G.wxID_USEBILBAOMAG,'Select magnetic/subgroup phase','If disabled, make in PWDR/Unit Cells')       

  • trunk/GSASIIphsGUI.py

    r5482 r5483  
    29602960            G2cnstG.TransConstraints(G2frame,data,newPhase,Trans,Vvec,atCodes)     #data is old phase
    29612961        G2frame.GPXtree.SelectItem(sub)
     2962       
     2963    def OnCompareCells(event):
     2964        G2G.Load2Cells(G2frame,data)
    29622965       
    29632966    def OnCompare(event):
    … …  
    1471714720        G2frame.Bind(wx.EVT_MENU, OnTransform, id=G2G.wxID_TRANSFORMSTRUCTURE)
    1471814721        G2frame.Bind(wx.EVT_MENU, OnCompare, id=G2G.wxID_COMPARESTRUCTURE)
     14722        G2frame.Bind(wx.EVT_MENU, OnCompareCells, id=G2G.wxID_COMPARECELLS)
    1471914723        G2frame.Bind(wx.EVT_MENU, OnUseBilbao, id=G2G.wxID_USEBILBAOMAG)
    1472014724        G2frame.Bind(wx.EVT_MENU, OnValidProtein, id=G2G.wxID_VALIDPROTEIN)

  • trunk/help/gsasII-phase.html

    r5317 r5483  
    36293629for this phase. </span></p>
    36303630
    3631 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3632 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3633 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3634 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Fourier
    3635 map - </span></b><span style='mso-fareast-font-family:"Times New Roman"'>compute
    3636 Fourier maps according to the controls set at bottom of General page.<o:p></o:p></span></p>
    3637 
    3638 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3639 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3640 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3641 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3642 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Search
    3643 map - </span></b><span style='mso-fareast-font-family:"Times New Roman"'>search
     3631<UL><DL> 
     3632  <DT><B>Fourier map
     3633  </B></DT><DD>Compute Fourier maps according to the controls set at
     3634    bottom of General page.
     3635</DD><P></P>
     3636
     3637<DT><B>Search map
     3638</B></DT><DD>Search
    36443639the computed Fourier map. Peaks that are above ‘Peak cutoff’ % of the maximum
    36453640will be found in this procedure; they will be printed on the console and will
    36463641be shown in the ‘<a href="#Phase-Map_peaks">Map peaks</a>’ page. This page will
    36473642immediately be shown, and the peaks will be shown on the structure drawing for
    3648 this phase as white 3-D crosses.<b><o:p></o:p></b></span></p>
    3649 
    3650 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3651 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3652 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3653 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3654 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Charge
    3655 flipping - </span></b><span style='mso-fareast-font-family:"Times New Roman"'>This
    3656 performs a charge flipping <i style='mso-bidi-font-style:normal'>ab initio</i>
     3643this phase as white 3-D crosses.
     3644</DD><P></P>
     3645
     3646<DT><B>Charge flipping
     3647</B></DT><DD>Performs a charge flipping <i style='mso-bidi-font-style:normal'>ab initio</i>
    36573648structure solution using the method of <span class=SpellE>Oszlanyi</span> &amp;
    36583649<span class=SpellE>Suto</span> (Acta <span class=SpellE>Cryst</span>. A60, 134-141,
    … …  
    36743665the resulting phases; the map could be still offset by a few steps), searched
    36753666for peaks and the display shifts to <b style='mso-bidi-font-weight:normal'>Map
    3676 peaks</b> to show them.<b><o:p></o:p></b></span></p>
    3677 
    3678 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3679 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3680 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3681 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>4D
    3682 Charge flipping – </span></b><span style='mso-fareast-font-family:"Times New Roman"'>4-Dimensional<b>
    3683 </b>charge flipping is done for a modulated structure.<o:p></o:p></span></p>
    3684 
    3685 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3686 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3687 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3688 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Clear
    3689 map -</span></b><span style='mso-fareast-font-family:"Times New Roman"'> This
     3667peaks</b> to show them.
     3668</DD><P></P>
     3669
     3670<DT><B>4D Charge flipping
     3671</B></DT><DD>4-Dimensional charge flipping is done for a modulated structure. Only
     3672available for phases with a 3+1 superspace group.
     3673</DD><P></P>
     3674
     3675<DT><B>Clear map
     3676</B></DT><DD>This
    36903677clears any Fourier/charge flip map from memory; the Fourier map controls are
    3691 also cleared.<o:p></o:p></span></p>
    3692 
    3693 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3694 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3695 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3696 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA</span></b><span
    3697 style='mso-fareast-font-family:"Times New Roman"'> – Perform Monte
     3678also cleared.
     3679</DD><P></P>
     3680
     3681<DT><B>MC/SA
     3682</B></DT><DD>Perform Monte
    36983683Carlo/Simulated Annealing structure solution using the model as set up in the
    3699 MC/SA tab and the controls at the bottom of this tab.<o:p></o:p></span></p>
    3700 
    3701 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3702 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3703 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3704 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Multi
    3705 MC/SA</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    3706 Perform multiple Monte Carlo/Simulated Annealing structure solutions,
    3707 accumulating the best ones as set up in the MC/SA tab.<o:p></o:p></span></p>
    3708 
    3709 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3710 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3711 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3712 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3713 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Transform
    3714 </span></b><span style='mso-fareast-font-family:"Times New Roman"'>- This
     3684MC/SA tab and the controls at the bottom of this tab.
     3685</DD><P></P>
     3686
     3687<DT><B>Multi MC/SA
     3688</B></DT><DD>Perform multiple Monte Carlo/Simulated Annealing structure solutions,
     3689accumulating the best ones as set up in the MC/SA tab.
     3690</DD><P></P>
     3691
     3692<DT><B>Transform
     3693</B></DT><DD>This
    37153694allows for a change in axes, <span class=GramE>symmetry</span> or unit cell. It
    37163695is also used to create a magnetic phase from a chemical (nuclear) phase. One
    37173696important transformation that can be done here is for Origin 1 settings to
    3718 Origin 2 (<a href="#_Origin_1_-&gt;">described below</a>).<b><o:p></o:p></b></span></p>
    3719 
    3720 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3721 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3722 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3723 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3724 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Compare
    3725 – </span></b><span style='mso-fareast-font-family:"Times New Roman"'>Compares
     3697Origin 2 (<a href="#_Origin_1_-&gt;">described below</a>).
     3698</DD><P></P>
     3699
     3700<DT><B>Compare Cells
     3701</B></DT><DD>Compares
     3702two supplied unit cells for a transformation matrix that converts one
     3703to the other within supplied search tolerances using the NIST*LATTICE
     3704  program. If this is used, please cite:
     3705  <UL>
     3706    <LI>V. L. Karen and A. D. Mighell, NIST Technical Note 1290 (1991).
     3707    <A HREF="https://nvlpubs.nist.gov/nistpubs/Legacy/TN/nbstechnicalnote1290.pdf">(link)</A>
     3708    <LI>V. L. Karen & A. D. Mighell, U.S. Patent 5,235,523.
     3709    <A HREF="https://patents.google.com/patent/US5235523A/en?oq=5235523">(link)</A>
     3710    </UL>
     3711</DD><P></P>
     3712
     3713<DT><B>Compare polyhedra
     3714</B></DT><DD>Compares
    37263715idealized <span class=SpellE>polyhedra</span> (tetrahedron &amp; octahedron) to
    3727 those obtained from a Reverse Monte Carlo run in RMCProfile.<b><o:p></o:p></b></span></p>
    3728 
    3729 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3730 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3731 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3732 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3733 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Select
    3734 magnetic/subgroup phase – </span></b><span style='mso-fareast-font-family:"Times New Roman"'>allows
    3735 selection of the results from a magnetic subgroup analysis done in the
     3716those obtained from a Reverse Monte Carlo run in RMCProfile.
     3717</DD><P></P>
     3718
     3719<DT><B>Select magnetic/subgroup phase
     3720</B></DT><DD>Selection of the results from a magnetic subgroup analysis done in the
    37363721Phase/Unit cells list tab. This will generate a new magnetic phase. Can also be
    37373722used to select from possible subgroups of a nonmagnetic super group for
    37383723possible symmetry reduction. See <a href="gsasII-pwdr.html#PWDR_Unit_Cells_List">Unit
    3739 cells list</a> for further information.<b><o:p></o:p></b></span></p>
    3740 
    3741 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l9 level1 lfo4'><![if !supportLists]><span
    3742 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
    3743 Symbol;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>·<span
    3744 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    3745 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Protein
    3746 quality</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
    3747 evaluate protein quality by python versions of <span class=SpellE>errat</span>
     3724cells list</a> for further information.
     3725</DD><P></P>
     3726
     3727<DT><B>Protein quality
     3728</B></DT><DD>Evaluate protein quality by python versions of <span class=SpellE>errat</span>
    37483729&amp; errat2 codes by <span class=SpellE>Colovos</span>, C. &amp; <span
    3749 class=SpellE>Yeates</span>, T.O. Protein Science 2, 1511-1519 (1991).<b><o:p></o:p></b></span></p>
     3730class=SpellE>Yeates</span>, T.O. Protein Science 2, 1511-1519 (1991).
     3731</DD><P></P>
     3732</DL></UL>
    37503733
    37513734<p class=MsoNormal><span class=MsoHyperlink><span style='color:windowtext;
    … …  
    75197502</span></div>
    75207503
    7521 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last modified: Wed Jul 27 15:05:57 CDT 2022 <!-- hhmts end --><o:p></o:p></span></p>
     7504<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last modified: Sun Jan 29 17:50:46 CST 2023 <!-- hhmts end --><o:p></o:p></span></p>
    75227505
    75237506</div>
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